CN(C1=CC=CC=C1Cl)C(=O)C2=CC3=C(S2)C4=C(C=C(C=C4)C(=O)OC)OCC3
名称: methyl 2-[(2-chlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxylate
SMILES: CN(C1=CC=CC=C1Cl)C(=O)C2=CC3=C(S2)C4=C(C=C(C=C4)C(=O)OC)OCC3

Molecular Processing

Molecular formula
C22H18ClNO4S
Molecular weight
427.91
Exact mass
427.0645
XLogP
5.07
TPSA
55.84
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
3
Heavy atoms
29
Rings
4
Aromatic rings
3
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.182
Molar refractivity
114.48

Supplementary Information

InChIKey: OPKCZGPVBYJGIV-UHFFFAOYSA-N
同義語
SCHEMBL989538OPKCZGPVBYJGIV-UHFFFAOYSA-N2-[(2-chloro-phenyl)-methyl-carbamoyl]-4,5-dihydro-6-oxa-1-thia-benzo[e]azulene-8-carboxylic acid methyl estermethyl 2-((2-chlorophenyl)(methyl)carbamoyl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxylate
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